3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate

C24H31N3O5S — CID 139519317

IUPAC3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)c1nccc(N(Cc2ccc(OC)cc2)SC2CC2)n1
InChIInChI=1S/C24H31N3O5S/c1-6-31-22(28)20(23(29)32-24(2,3)4)21-25-14-13-19(26-21)27(33-18-11-12-18)15-16-7-9-17(30-5)10-8-16/h7-10,13-14,18,20H,6,11-12,15H2,1-5H3
InChIKeyDKEDYUSJIWFTMR-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.29
Rot. Bonds10

About 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate

3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate (PubChem CID 139519317) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate
PubChem CID139519317
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)c1nccc(N(Cc2ccc(OC)cc2)SC2CC2)n1
InChIInChI=1S/C24H31N3O5S/c1-6-31-22(28)20(23(29)32-24(2,3)4)21-25-14-13-19(26-21)27(33-18-11-12-18)15-16-7-9-17(30-5)10-8-16/h7-10,13-14,18,20H,6,11-12,15H2,1-5H3
InChIKeyDKEDYUSJIWFTMR-UHFFFAOYSA-N
XLogP4.29
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate (CID 139519317) is 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate is CCOC(=O)C(C(=O)OC(C)(C)C)c1nccc(N(Cc2ccc(OC)cc2)SC2CC2)n1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate?
The InChIKey is DKEDYUSJIWFTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-6-31-22(28)20(23(29)32-24(2,3)4)21-25-14-13-19(26-21)27(33-18-11-12-18)15-16-7-9-17(30-5)10-8-16/h7-10,13-14,18,20H,6,11-12,15H2,1-5H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate has a molecular weight of 473.60 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-[4-[cyclopropylsulfanyl-[(4-methoxyphenyl)methyl]amino]pyrimidin-2-yl]propanedioate is sourced from PubChem (CID 139519317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).